N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide

• ChemBase ID: 746158
• Molecular Formular: C22H27N7O2
• Molecular Mass: 421.49548
• Monoisotopic Mass: 421.22262314
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCn3ncnc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCn1cncn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N7O2/c1-16-13-17(2)29(26-16)19-8-6-18(7-9-19)25-22(31)20-5-3-4-11-28(20)21(30)10-12-27-15-23-14-24-27/h6-9,13-15,20H,3-5,10-12H2,1-2H3,(H,25,31)
• InChIKey: OVQJJYHENRNTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.459792
• LogD (pH = 7.4): 1.4613297
• Log P: 1.4613494
• Molar Refractivity: 130.8872 cm^3
• Polarizability: 44.71113 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.69
• LOG S: -5.66
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6